(3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C38H42FN9O4S — CID 58371881

IUPAC(3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)c(F)c3)CC2)C1
InChIInChI=1S/C38H42FN9O4S/c1-24(2)52-33-9-5-27(20-40-33)35-30-19-28(6-8-32(30)43-44-35)42-37(51)38(53-3)12-15-46(22-38)21-34(50)47-13-10-25(11-14-47)26-4-7-29(31(39)18-26)36-41-23-48(45-36)16-17-49/h4-10,18-20,23-24,49H,11-17,21-22H2,1-3H3,(H,42,51)(H,43,44)/t38-/m0/s1
InChIKeyCPEMINBWTKEXAQ-LHEWISCISA-N
MW739.88 g/mol
LogP4.86
Rot. Bonds12

About (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 58371881) has the molecular formula C38H42FN9O4S and a molecular weight of 739.88 g/mol. Its IUPAC name is (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID58371881
Molecular FormulaC38H42FN9O4S
Molecular Weight739.88 g/mol
Exact Mass739.31
IUPAC Name(3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)c(F)c3)CC2)C1
InChIInChI=1S/C38H42FN9O4S/c1-24(2)52-33-9-5-27(20-40-33)35-30-19-28(6-8-32(30)43-44-35)42-37(51)38(53-3)12-15-46(22-38)21-34(50)47-13-10-25(11-14-47)26-4-7-29(31(39)18-26)36-41-23-48(45-36)16-17-49/h4-10,18-20,23-24,49H,11-17,21-22H2,1-3H3,(H,42,51)(H,43,44)/t38-/m0/s1
InChIKeyCPEMINBWTKEXAQ-LHEWISCISA-N
XLogP4.86
TPSA154.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 58371881) is (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)c(F)c3)CC2)C1.
What is the InChIKey of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is CPEMINBWTKEXAQ-LHEWISCISA-N. The full InChI is InChI=1S/C38H42FN9O4S/c1-24(2)52-33-9-5-27(20-40-33)35-30-19-28(6-8-32(30)43-44-35)42-37(51)38(53-3)12-15-46(22-38)21-34(50)47-13-10-25(11-14-47)26-4-7-29(31(39)18-26)36-41-23-48(45-36)16-17-49/h4-10,18-20,23-24,49H,11-17,21-22H2,1-3H3,(H,42,51)(H,43,44)/t38-/m0/s1.
What are the key properties of (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 739.88 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58371881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).